Table 1.
Candidate metabolites identified in O and P groups from serum- and urine-based metabolomic approaches obtained from both (+) and (–) ESI analyses. The features presented are the (a) metabolite ID, (b) m/z feature, (c) tR (min), (d) complex/dimer/product/precursor, (e) experimental deconvoluted m/z (precursor), (f) theoretical m/z (precursor), (g) Δm (ppm), (h) corresponding RDB value, (i) deconvoluted pseudo-MS/MS ions, (j) possible identification name,(k) possible molecular formula, (l) corresponding monoisotopic exact mass, (m) change trend in O group compared with P group (up- or downregulation), (n) fold change and (o) corresponding dataset (serum or urine, positive or negative ESI dataset).
| ID | m/z | tR (min) | Complex/ Dimer/ Product/ Precursor |
Experimental Deconvoluted m/z (Precursor) |
Theoretical m/z (Precursor) |
Δm (ppm) | RDB | Pseudo-MS/MS ions | Putative Identification | Molecular Formula | Exact Mass | Trend | Fold Change +/− SD | Dataset |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| M1 | 188.0704 | 1.02 | Product | 205.0970 | 205.0972 | −0.9 | 6.5 | - | L-tryptophan | C11H12N2O2 | 204.0899 | ↑ a | 2.6 (0.4) | Urine ESI(+) |
| M2 | 188.0704 | 1.46 | Precursor | 188.0704 | 188.0703 | −1.0 | 7.5 | - | Indoleacrylic acid | C11H9NO2 | 187.1947 | ↑ | 1.9 (0.5) | Urine ESI(+) |
| M3 | 161.1070 | 3.96 | Precursor | 161.1070 | 161.1073 | −1.9 | 5.5 | - | Tryptamine | C10H12NO2 | 160.2157 | ↑ | 1.9 (0.3) | Urine ESI(+) |
| M4 | 206.0810 | 4.88 | Precursor | 206.0810 | 206.0812 | 0.2 | 6.5 | - | 5-methoxy-indolelactic acid | C11H11NO3 | 205.0738 | ↑ | 1.9 (0.3) | Urine ESI(+) |
| M5 | 221.1534 | 4.77 | Product | 286.2013 | 286.2013 | 0 | 2.5 | - | 2-octenoylcarnitine | C15H27NO4 | 285.3792 | ↑ | 1.6 (0.2) | Urine ESI(+) |
| M6 | 279.1338 | 3.02 | Precursor | 279.1338 | 279.1339 | −0.5 | 6.5 | - | L-phenylalanyl-L-hydroxyproline | C14H18N2O4 | 278.3037 | ↑ | 1.1 (0.3) | Urine ESI(+) |
| M7 | 316.2481 | 5.67 | Precursor | 316.2481 | 316.2482 | −0.4 | 1.5 | - | Decanoylcarnitine | C17H33NO4 | 315.4482 | ↑ | 1.6 (0.3) | Urine ESI(+) |
| M8 | 251.1277 | 5.80 | Precursor | 251.1277 | 251.1278 | –0.3 | 5.5 | - | Ubiquinone-1 | C14H18O4 | 250.2903 | ↑ | 1.1 (0.2) | Urine ESI(+) |
| M9 | 314.2325 | 5.30 | Precursor | 314.2325 | 314.2326 | −0.4 | 2.5 | - | 9-decenoylcarnitine | C17H31NO4 | 313.4323 | ↑ | 1.5 (0.4) | Urine ESI(+) |
| M10 | 302.2325 | 5.23 | Precursor | 302.2325 | 302.2326 | −0.6 | 1.5 | - | 2.6 dimethylheptanoyl carnitine | C16H31NO4 | 301.4216 | ↑ | 1.6 (0.3) | Urine ESI(+) |
| M11 | 130.0494 | 4.30 | Product | 147.0760 | 147.0764 | −2.7 | 1.5 | - | L-glutamine | C5H10N2O3 | 146.1445 | ↓ | Urine ESI(+) | |
| M12 | 293.1471 | 4.30 | Dimer (2M + H) | - | 1.1 (0.4) | |||||||||
| M13 | 147.0760 | 4.30 | Precursor | - | ||||||||||
| M14 | 286.2012 | 4.55 | Precursor | 286.2012 | 286.2013 | −0.5 | 2.5 | - | 2-octenoylcarnitine | C15H27NO4 | 285.3792 | ↓ | 1.7 (0.3) | Urine ESI(+) |
| M15 | 330.2274 | 4.24 | Precursor | 330.2274 | 330.2275 | −0.6 | 2.5 | - | 6-keto-decanoylcarnitine | C17H31NO5 | 329.4317 | ↑ | 1.6 (0.4) | Urine ESI(+) |
| M16 | 105.0329 | 1.71 | Product | 118.0646 | 118.0651 | −4.6 | 5.5 | - | Indole | C8H8N | 117.1479 | ↓ | 1.9 (0.3) | Urine ESI(+) |
| M17 | 137.0593 | 4.49 | Precursor | 137.0593 | 137.0597 | −3 | 4.5 | Phenylacetic acid | C8H8O2 | 136.0524 | ↑ | 1.8 (0.3) | Urine ESI(+) | |
| M18 | 349.1121 | 2.96 | Precursor | 349.1121 | 349.1104 | 4.8 | 8.5 | 215/183/171/157/133 | Estrone-sulfate | C18H22O5S | 350.4290 | ↑ | 1.8 (0.2) | Urine ESI(−) |
| M19 | 201.1134 | 3.58 | Precursor | 201.1134 | 201.1121 | 6.2 | 2.5 | 183/157 | Sebacic acid | C10H18O4 | 202.2475 | ↓ | 1.6 (0.3) | Urine ESI(−) |
| M20 | 389.0989 | 0.90 | Dimer (2M + H) | 194.0452 | 194.0448 | 2.1 | 6.5 | 178/96 | Hydroxyhippuric acid | C9H9NO4 | 195.1721 | ↓ | 1.2 (0.4) | Urine ESI(−) |
| M21 | 357.1092 | 1.71 | Dimer (2M + H) | 178.0501 | 178.0499 | 1.3 | 6.5 | 134/96 | Hippuric acid | C9H9NO3 | 179.1727 | ↑ | 1.2 (0.4) | Urine ESI(−) |
| M22 | 758.5666 | 20.1 | Precursor | 758.5666 | 758.5694 | −3.7 | 3.5 | - | Glycerophospholipid Skeleton | C42H80NO8P | 757.5621 | ↑ | 1.1 (0.2) | Serum ESI(+) |
| M23 | 158.0806 | 10.4 | Precursor | 158.0806 | 158.0812 | −3.1 | 2.5 | 79/80/97/98/99 | Tiglylglycine | C7H11NO3 | 157.1671 | ↓ | 1.1 (0.4) | Serum ESI(+) |
| M24 | 414.2993 | 10.4 | Precursor | 414.2993 | 414.3003 | −2.3 | 7.5 | - | N-docosahexaenoyl GABA | C26H39NO3 | 413.2924 | ↓ | 1.3 (0.2) | Serum ESI(+) |
| M25 | 465.3042 | 24.1 | Product | 465.3042 | 465.3033 | 1.9 | 5.5 | 97/385 | Cholesterol sulfate | C27H46O4S | 466.7170 | ↓ | 1.3 (0.3) | Serum ESI(−) |
| M26 | 167.0214 | 0.9 | Product | 167.0214 | 167.0200 | 6.2 | 6.5 | 96/124 | Uric acid | C5H5O3N4 | 168.1103 | ↓ | 1.1 (0.3) | Serum ESI(−) |
| M27 | 391.2853 | 9.9 | Product | 391.2853 | 391.2843 | 1.2 | 5.5 | – | Bile acid | C24H40O4 | 392.2926 | ↓ | 1.1 (0.3) | Serum ESI(−) |
| M28 | 103.0399 | 1.1 | Product | 103.0399 | 103.0390 | 3.7 | 1.5 | – | Hydroxybutyric acid | C4H8O3 | 104.1045 | ↓ | 1.2 (0.4) | Serum ESI(−) |
| M29 | 135.0302 | 1.0 | Product | 135.0302 | 135.0288 | 6.1 | 1.5 | – | Erythronic acid/Threonic acid | C4H8O5 | 136.1033 | ↓ | 1.3 (0.2) | Serum ESI(−) |
a (↑): upregulated in O group; (↓): downregulated in O group.